(E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one

C31H35N7O3 — CID 71208984

About (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one

(E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one (PubChem CID 71208984) has the molecular formula C31H35N7O3 and a molecular weight of 553.67 g/mol. Its IUPAC name is (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one
• PubChem CID: 71208984
• Molecular Formula: C31H35N7O3
• Molecular Weight: 553.67 g/mol
• Exact Mass: 553.28
• IUPAC Name: (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one
• SMILES: CN(C/C=C/C(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CCOCC1
• InChI: InChI=1S/C31H35N7O3/c1-36(23-14-18-40-19-15-23)16-5-8-27(39)37-17-13-24(20-37)38-31-28(30(32)33-21-34-31)29(35-38)22-9-11-26(12-10-22)41-25-6-3-2-4-7-25/h2-12,21,23-24H,13-20H2,1H3,(H2,32,33,34)/b8-5+
• InChIKey: OPTLUPUUKIZROT-VMPITWQZSA-N
• XLogP: 4.31
• TPSA: 111.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.67
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one?

The IUPAC name of (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one (CID 71208984) is (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one.

What is the SMILES notation for (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one?

The canonical SMILES for (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one is CN(C/C=C/C(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CCOCC1.

What is the InChIKey of (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one?

The InChIKey is OPTLUPUUKIZROT-VMPITWQZSA-N. The full InChI is InChI=1S/C31H35N7O3/c1-36(23-14-18-40-19-15-23)16-5-8-27(39)37-17-13-24(20-37)38-31-28(30(32)33-21-34-31)29(35-38)22-9-11-26(12-10-22)41-25-6-3-2-4-7-25/h2-12,21,23-24H,13-20H2,1H3,(H2,32,33,34)/b8-5+.

What are the key properties of (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one?

(E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one has a molecular weight of 553.67 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one is sourced from PubChem (CID 71208984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).